Tailoring enzyme specificity by computational mutagenesis

Enzymes are powerful and specific biocatalysts that are inseparably linked to life. Ways to manipulate enzymatic activity and specificity as a tool to produce new therapeutic agents are much sought after in biomedical and industrial research. The molecular understanding of the events involved in enzymatic activity is often of key importance for successful enzymology experiments. The article shows how computational simulations allowed to successfully predict, which single mutation can be applied to modify the specificity of a highly selective multi-enzyme complex.